(Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one

C22H41NO2 — CID 46934878

IUPAC(Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h9,12,21,24H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyONIVXONBIIIQQH-ZDKIGPTLSA-N
MW351.58 g/mol
LogP5.62
Rot. Bonds15

About (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one

(Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one (PubChem CID 46934878) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one.

Molecular Properties

Compound Name(Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one
PubChem CID46934878
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name(Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCCC1
InChIInChI=1S/C22H41NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h9,12,21,24H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyONIVXONBIIIQQH-ZDKIGPTLSA-N
XLogP5.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one?
The IUPAC name of (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one (CID 46934878) is (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one.
What is the SMILES notation for (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one?
The canonical SMILES for (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N1CCCC1.
What is the InChIKey of (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one?
The InChIKey is ONIVXONBIIIQQH-ZDKIGPTLSA-N. The full InChI is InChI=1S/C22H41NO2/c1-2-3-4-11-16-21(24)17-12-9-7-5-6-8-10-13-18-22(25)23-19-14-15-20-23/h9,12,21,24H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1.
What are the key properties of (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one?
(Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one has a molecular weight of 351.58 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-hydroxy-1-pyrrolidin-1-yloctadec-9-en-1-one is sourced from PubChem (CID 46934878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).